methyl (NE)-N-[1-[(2S)-2-[5-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate

C47H58N8O6 — CID 144634196

About methyl (NE)-N-[1-[(2S)-2-[5-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate

methyl (NE)-N-[1-[(2S)-2-[5-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate (PubChem CID 144634196) has the molecular formula C47H58N8O6 and a molecular weight of 831.03 g/mol. Its IUPAC name is methyl (NE)-N-[1-[(2S)-2-[5-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate.

Molecular Properties

• Compound Name: methyl (NE)-N-[1-[(2S)-2-[5-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate
• PubChem CID: 144634196
• Molecular Formula: C47H58N8O6
• Molecular Weight: 831.03 g/mol
• Exact Mass: 830.45
• IUPAC Name: methyl (NE)-N-[1-[(2S)-2-[5-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate
• SMILES: COC(=O)/N=C(/C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)c3c2C(C)C2CCCC32)[nH]1)C(C)C
• InChI: InChI=1S/C47H58N8O6/c1-25(2)40(52-46(58)60-6)44(56)54-21-9-13-36(54)42-48-23-34(50-42)29-17-15-28(16-18-29)31-19-20-33(38-27(5)30-11-8-12-32(30)39(31)38)35-24-49-43(51-35)37-14-10-22-55(37)45(57)41(26(3)4)53-47(59)61-7/h15-20,23-27,30,32,36-37,40H,8-14,21-22H2,1-7H3,(H,48,50)(H,49,51)(H,52,58)/b53-41+/t27?,30?,32?,36-,37-,40-/m0/s1
• InChIKey: AHCOSOPQTMXUCJ-HYTFTMBSSA-N
• XLogP: 8.71
• TPSA: 174.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.03
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (NE)-N-[1-[(2S)-2-[5-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate?

The IUPAC name of methyl (NE)-N-[1-[(2S)-2-[5-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate (CID 144634196) is methyl (NE)-N-[1-[(2S)-2-[5-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate.

What is the SMILES notation for methyl (NE)-N-[1-[(2S)-2-[5-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate?

The canonical SMILES for methyl (NE)-N-[1-[(2S)-2-[5-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate is COC(=O)/N=C(/C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)c3c2C(C)C2CCCC32)[nH]1)C(C)C.

What is the InChIKey of methyl (NE)-N-[1-[(2S)-2-[5-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate?

The InChIKey is AHCOSOPQTMXUCJ-HYTFTMBSSA-N. The full InChI is InChI=1S/C47H58N8O6/c1-25(2)40(52-46(58)60-6)44(56)54-21-9-13-36(54)42-48-23-34(50-42)29-17-15-28(16-18-29)31-19-20-33(38-27(5)30-11-8-12-32(30)39(31)38)35-24-49-43(51-35)37-14-10-22-55(37)45(57)41(26(3)4)53-47(59)61-7/h15-20,23-27,30,32,36-37,40H,8-14,21-22H2,1-7H3,(H,48,50)(H,49,51)(H,52,58)/b53-41+/t27?,30?,32?,36-,37-,40-/m0/s1.

What are the key properties of methyl (NE)-N-[1-[(2S)-2-[5-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate?

methyl (NE)-N-[1-[(2S)-2-[5-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate has a molecular weight of 831.03 g/mol, XLogP of 8.71, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (NE)-N-[1-[(2S)-2-[5-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-ylidene]carbamate is sourced from PubChem (CID 144634196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).